CAS 173101-54-7

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxi)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahidro-4,11-dihidroxi-4a,8,13,13-tetrametil-12-[[(2E)-2-metil-1-oxo-2-buten-1-il]oxi]-5-oxo-7,11-metano-1H-ciclodeca[3,4]benz[1,2-b]oxet-9-il (αR,βS)-β-(benzoylamino)-α-hidroxibencenopropanoato

Descripción:

La sustancia química con el nombre "(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxi)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahidro-4,11-dihidroxi-4a,8,13,13-tetrametil-12-[[(2E)-2-metil-1-oxo-2-buten-1-il]oxi]-5-oxo-7,11-metano-1H-ciclodeca[3,4]benz[1,2-b]oxet-9-il (αR,βS)-β-(benzoylamino)-α-hidroxibencenopropanoato" y el número CAS "173101-54-7" es un compuesto orgánico complejo caracterizado por su intrincada estereoquímica y múltiples grupos funcionales. Presenta una estructura de dodecahidro, lo que indica un marco cíclico saturado, junto con varios grupos hidroxilo (-OH) y acetyloxy (-OCOCH3) que sugieren una posible reactividad y solubilidad en disolventes polares. La presencia de un grupo benzoylamino implica posibles interacciones con sistemas biológicos, lo que la hace de interés en aplicaciones farmacéuticas. La estereoquímica específica del compuesto, denotada por las diversas configuraciones R y S, indica que puede exhibir una actividad biológica única o propiedades farmacológicas. En general, esta sustancia probablemente sea un derivado sintético con posibles usos en química medicinal, particularmente en el desarrollo de agentes terapéuticos.

Fórmula: C₄₅H₅₃NO₁₄

InChI: InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Clave InChI: InChIKey=YJXDCLDHHJRTGV-WBYYIXQISA-N

SMILES: O(C(C)=O)[C@]12[C@]3([C@H](OC(/C(=C/C)/C)=O)[C@@]4(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6)O)=O)C4)[H]

Sinónimos:

• (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate
• 2-Debenzoyl-2-tigloylpaclitaxel
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[(2-methyl-1-oxo-2-butenyl)oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α(E),12aα,12bα]]-
• Isocephalomannine
• 2-o-debenzoyl-2-o-tigloylpaclitazel
• Paclitaxel EP Impurity A
• Paclitaxel impurity 8/Paclitaxel EP Impurity A/Iso Cephalomannine/2-Debenzoyl-2-tigloylpaclitaxel/(αR,βS)-β-(Benzoylamino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydr
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, ...
• Paclitaxel Impurity 1（Paclitaxel EP Impurity A）
• Paclitaxel Impurity
• 2-O-Debenzoyl-2-O-tigloylpaclitaxel
• (αR,βS)-β-(BenzoylaMino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetraMethyl-12-[[(2E)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
• Iso CephaloMannine
• Paclitaxel EP Impurity A，2-o-debenzoyl-2-o-tigloylpaclitazel
• (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-Benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-(((E)-2-methylbut-2-enoyl)oxy)-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate (Paclitaxel Impurity)
• Paclitaxel Impurity 15
• (Iso Cephalomannine)

Paclitaxel EP Impurity A

CAS: 173101-54-7

Fórmula: C₄₅H₅₃NO₁₄

Forma y color: White To Off-White Solid

Peso molecular: 831.91

Ref: 4Z-P-2823

Iso Cephalomannine

CAS: 173101-54-7

Impurity Paclitaxel impurity A; Paclitaxel - impurity A
Applications Iso Cephalomannine is a Cephalomannine (C258500) isomer as an impurity in Paclitaxel (P132500) active pharmaceutical ingredient. Paclitaxel impurity A. It binds to the N-terminal 31 amino acids of the beta-tubulin subunit in the microtubule, rather than to tubulin dimers. Paclitaxel - impurity A.
References Kerns, E., et al.: Drug Info J., 32, 471 (1998), Darrington, R., et al.: J. Pharm. Sci., 93, 838 (2004),

Fórmula: C₄₅H₅₃NO₁₄

Forma y color: White

Peso molecular: 831.9

Ref: TR-I789500

Paclitaxel EP Impurity A

CAS: 173101-54-7

Fórmula: C₄₅H₅₃NO₁₄

Peso molecular: 831.91

Ref: ST-EA-CP-P36144